2-benzo[b][1]benzazepin-11-yl-N,N-dimethylethanamine;hydrochloride

C18H21ClN2 — CID 3069671

IUPAC2-benzo[b][1]benzazepin-11-yl-N,N-dimethylethanamine;hydrochloride
SMILESCN(C)CCN1c2ccccc2C=Cc2ccccc21.Cl
InChIInChI=1S/C18H20N2.ClH/c1-19(2)13-14-20-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)20;/h3-12H,13-14H2,1-2H3;1H
InChIKeyKPXYTCYVYMAZAH-UHFFFAOYSA-N
MW300.83 g/mol
LogP4.29
Rot. Bonds3

About 2-benzo[b][1]benzazepin-11-yl-N,N-dimethylethanamine;hydrochloride

2-benzo[b][1]benzazepin-11-yl-N,N-dimethylethanamine;hydrochloride (PubChem CID 3069671) has the molecular formula C18H21ClN2 and a molecular weight of 300.83 g/mol. Its IUPAC name is 2-benzo[b][1]benzazepin-11-yl-N,N-dimethylethanamine;hydrochloride.

Molecular Properties

Compound Name2-benzo[b][1]benzazepin-11-yl-N,N-dimethylethanamine;hydrochloride
PubChem CID3069671
Molecular FormulaC18H21ClN2
Molecular Weight300.83 g/mol
Exact Mass300.14
IUPAC Name2-benzo[b][1]benzazepin-11-yl-N,N-dimethylethanamine;hydrochloride
SMILESCN(C)CCN1c2ccccc2C=Cc2ccccc21.Cl
InChIInChI=1S/C18H20N2.ClH/c1-19(2)13-14-20-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)20;/h3-12H,13-14H2,1-2H3;1H
InChIKeyKPXYTCYVYMAZAH-UHFFFAOYSA-N
XLogP4.29
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzo[b][1]benzazepin-11-yl-N,N-dimethylethanamine;hydrochloride?
The IUPAC name of 2-benzo[b][1]benzazepin-11-yl-N,N-dimethylethanamine;hydrochloride (CID 3069671) is 2-benzo[b][1]benzazepin-11-yl-N,N-dimethylethanamine;hydrochloride.
What is the SMILES notation for 2-benzo[b][1]benzazepin-11-yl-N,N-dimethylethanamine;hydrochloride?
The canonical SMILES for 2-benzo[b][1]benzazepin-11-yl-N,N-dimethylethanamine;hydrochloride is CN(C)CCN1c2ccccc2C=Cc2ccccc21.Cl.
What is the InChIKey of 2-benzo[b][1]benzazepin-11-yl-N,N-dimethylethanamine;hydrochloride?
The InChIKey is KPXYTCYVYMAZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2.ClH/c1-19(2)13-14-20-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)20;/h3-12H,13-14H2,1-2H3;1H.
What are the key properties of 2-benzo[b][1]benzazepin-11-yl-N,N-dimethylethanamine;hydrochloride?
2-benzo[b][1]benzazepin-11-yl-N,N-dimethylethanamine;hydrochloride has a molecular weight of 300.83 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[b][1]benzazepin-11-yl-N,N-dimethylethanamine;hydrochloride is sourced from PubChem (CID 3069671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).